Gaussian 09 GINC-KIMIK2072 CBGUSER 000266173 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:7,3,16,17,12,14,13,15,8,10,9,11,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:36NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12266.inp" -scrdir="/scratch/" chk=000266173.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 29 30 3 4 5 6 7 18 19 20 21 8 10 9 11 22 23 24 12 25 13 26 14 27 15 28 16 31 17 32 16 33 17 34 35 36 1.4904 1.0149 1.0151 1.5545 1.5609 1.5327 1.532 1.525 1.1091 1.1097 1.114 1.1128 1.4082 1.4008 1.4058 1.4023 1.0944 1.0983 1.0963 1.3946 1.0905 1.3964 1.0896 1.3998 1.0892 1.3982 1.0902 1.3999 1.0888 1.3986 1.0882 1.3957 1.0886 1.3971 1.0882 1.0874 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 29 3 3 3 4 4 5 2 2 2 7 7 18 1 1 1 2 2 20 2 2 8 2 2 9 3 3 3 22 22 23 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 30 30 4 5 6 5 6 6 7 18 19 18 19 19 2 20 21 20 21 21 8 10 10 9 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 31 31 17 32 32 16 33 33 17 34 34 14 35 35 15 36 36 110.0855 110.6488 107.3629 111.2116 106.7667 111.3684 111.3276 106.4544 109.7655 113.9407 108.7052 109.4296 109.398 109.6784 105.3285 111.1039 108.1604 112.6696 108.416 109.3704 106.9424 118.5874 122.7756 118.6096 119.7872 121.3981 118.7633 112.2511 111.5507 110.8363 107.3351 107.4549 107.1617 120.7344 119.6789 119.5843 120.5829 120.1323 119.2848 120.6155 120.6562 118.7268 120.5763 120.0588 119.3411 120.2079 119.873 119.9191 120.2512 119.7904 119.9581 120.3629 119.6271 120.0099 120.29 119.7005 120.0079 119.4676 120.1743 120.3582 119.5135 120.2135 120.2714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 29 29 29 30 30 30 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 18 18 18 19 19 19 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 20 21 2 20 21 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 8 10 8 10 8 10 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 31 16 31 17 32 17 32 16 33 16 33 17 34 17 34 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 36 -167.7494 -48.8695 69.1241 73.7375 -167.3827 -49.3891 -61.3638 176.3612 61.818 60.2629 -62.0121 -176.5552 -179.9262 57.7988 -56.7444 -55.718 -174.4442 69.2838 -174.6468 66.627 -49.6449 65.7592 -52.967 -169.2389 70.8076 -107.2566 -167.6391 14.2967 -50.0315 131.9043 -154.2818 28.3565 84.3409 -93.0208 -36.2631 146.3752 62.4168 -58.0946 -177.419 -175.6899 63.7988 -55.5257 -60.6296 178.8591 59.5346 -178.5957 1.9702 -0.4496 -179.8837 178.6127 -0.9439 0.5489 -179.0077 -179.044 1.0541 -1.6129 178.4852 179.0083 0.7968 1.6203 -176.5912 0.1021 -179.8402 179.5367 -0.4056 0.5094 -179.659 -179.5879 0.2437 -0.3035 179.7626 179.2616 -0.6724 -0.5261 179.9399 177.6982 -1.8358 0.153 -179.8782 -179.9047 0.0641 0.6103 -179.8566 -179.2211 0.3121 -0.0537 179.9776 179.88 -0.0887 -0.603 179.8642 178.9296 -0.6033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 203 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9256 LenP2D= 30957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.81D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00237 0.00371 0.00471 0.00710 0.00772 0.01243 0.01359 0.01803 0.02019 0.02042 0.02076 0.02081 0.02097 0.02106 0.02110 0.02113 0.02119 0.02121 0.02121 0.02124 0.02128 0.02137 0.02152 0.02220 0.03417 0.04410 0.04835 0.05340 0.05394 0.05546 0.05649 0.06043 0.06820 0.08869 0.09263 0.11127 0.12076 0.13043 0.15697 0.15858 0.15984 0.15995 0.15999 0.15999 0.16000 0.16000 0.16002 0.16007 0.16019 0.16041 0.16114 0.16459 0.17187 0.18497 0.21987 0.22002 0.22003 0.22010 0.22306 0.23529 0.24117 0.24134 0.25697 0.27398 0.28998 0.29401 0.29675 0.30521 0.32146 0.32604 0.32706 0.32997 0.33453 0.33881 0.34053 0.34348 0.34707 0.34834 0.34879 0.34947 0.34964 0.34998 0.35025 0.35097 0.35147 0.36379 0.36460 0.41413 0.41633 0.41806 0.42699 0.44556 0.45159 0.45339 0.45503 0.45692 0.45806 0.46049 0.46215 0.46509 0.50095 RFO step: Lambda=-1.71093013D-06. 1 2 3 0.00209623 0.00000417 0.00000000 0.00000456 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78160 1.93663 1.93334 2.96221 2.96958 2.92278 2.93455 2.91482 2.09410 2.08883 2.10962 2.08893 2.68728 2.67943 2.68921 2.68067 2.08884 2.08717 2.08932 2.66425 2.07232 2.66471 2.07214 2.67507 2.06869 2.67542 2.06677 2.67455 2.07139 2.67464 2.07141 2.66707 2.07170 2.66765 2.07164 2.07080 2.07088 1.98730 1.99672 1.96180 1.90780 1.90017 1.94415 1.94288 1.85560 1.91343 2.01263 1.89475 1.87362 1.90106 1.89377 1.88418 1.94342 1.98592 1.87561 1.88115 1.90648 1.86885 2.07263 2.15479 2.05491 2.07951 2.14621 2.05574 1.95233 1.95334 1.91771 1.88571 1.86872 1.88271 2.11906 2.07939 2.08467 2.11830 2.08063 2.08412 2.11373 2.10345 2.06601 2.11250 2.09710 2.07358 2.09759 2.09049 2.09510 2.09780 2.09032 2.09505 2.10162 2.08741 2.09416 2.10238 2.08651 2.09430 2.07945 2.10157 2.10216 2.07962 2.10133 2.10224 -1.14735 0.98277 3.04863 2.84643 -1.30663 0.75923 -1.18404 2.96116 0.92851 0.94168 -1.19630 3.05423 3.05375 0.91577 -1.11689 -1.05571 3.03782 1.01307 3.12771 0.93805 -1.08669 1.04478 -1.14488 3.11356 1.20867 -1.88745 -2.97026 0.21680 -0.92212 2.26495 -2.90874 0.29734 1.29763 -1.77948 -0.80444 2.40164 1.07632 -1.04268 -3.13386 -3.07225 1.09193 -0.99925 -1.02525 3.13893 1.04775 -3.09547 0.05894 0.00326 -3.12551 3.09807 -0.04120 0.00152 -3.13775 -3.08494 0.07469 -0.00449 -3.12805 3.08745 -0.05762 0.00952 -3.13555 -0.00507 3.14104 3.12366 -0.01341 -0.00133 -3.13686 3.12219 -0.01334 -0.00451 3.13963 3.13480 -0.00424 -0.00882 3.13489 3.13621 -0.00327 0.00202 -3.13751 3.13908 -0.00046 0.00225 -3.13572 3.13777 -0.00020 0.00269 -3.14096 -3.14146 -0.00192 0.00275 3.14071 -3.14097 -0.00300 -0.00002 0.00005 0.00005 0.00008 0.00027 0.00007 0.00007 0.00009 -0.00008 0.00002 -0.00006 0.00004 0.00006 0.00013 -0.00007 0.00024 0.00010 -0.00002 0.00005 0.00000 0.00006 0.00012 0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00007 0.00002 -0.00002 0.00003 0.00004 0.00003 0.00010 0.00003 0.00002 0.00002 0.00001 -0.00007 0.00011 -0.00005 -0.00007 0.00010 0.00012 0.00006 -0.00015 -0.00008 0.00002 0.00003 0.00003 0.00000 0.00000 0.00031 -0.00023 -0.00005 0.00001 -0.00012 0.00006 -0.00015 0.00024 -0.00009 -0.00011 0.00015 -0.00004 -0.00010 0.00006 -0.00003 0.00002 0.00004 0.00001 0.00007 -0.00005 -0.00002 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00012 0.00003 -0.00008 0.00001 -0.00008 0.00001 0.00002 -0.00001 0.00008 0.00009 0.00006 -0.00008 -0.00008 -0.00011 -0.00010 -0.00003 -0.00004 -0.00005 0.00002 0.00000 0.00003 0.00010 0.00008 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00005 0.00005 0.00002 0.00002 -0.00007 -0.00007 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00027 -0.00018 -0.00015 0.00031 0.00016 0.00021 -0.00008 0.00026 -0.00010 0.00004 -0.00023 0.00006 0.00010 0.00006 -0.00012 0.00026 0.00015 -0.00005 0.00006 0.00001 0.00007 0.00019 0.00005 0.00006 0.00002 -0.00007 0.00003 0.00009 0.00003 -0.00009 0.00004 0.00004 0.00004 0.00019 0.00005 0.00004 0.00004 0.00132 0.00116 0.00288 -0.00020 -0.00021 -0.00006 0.00025 0.00048 -0.00024 -0.00007 0.00008 -0.00002 -0.00019 0.00026 -0.00006 0.00092 -0.00114 0.00015 0.00032 -0.00035 0.00006 -0.00004 0.00021 -0.00016 0.00007 -0.00004 -0.00004 0.00010 -0.00012 -0.00011 -0.00019 -0.00002 0.00036 0.00013 -0.00006 -0.00007 0.00005 -0.00006 0.00001 0.00007 0.00000 -0.00007 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00007 0.00000 -0.00016 0.00016 0.00005 -0.00010 0.00005 0.00002 0.00004 -0.00006 -0.00008 0.00009 -0.00001 -0.00002 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0.00589 0.00573 0.00642 0.00620 0.00603 0.00087 0.00094 -0.00046 -0.00039 -0.00090 -0.00121 0.00052 0.00021 0.00066 0.00055 0.00016 0.00005 -0.00078 -0.00107 -0.00024 -0.00053 0.00014 0.00008 0.00007 0.00000 0.00004 -0.00005 0.00015 0.00005 -0.00027 -0.00026 0.00004 0.00005 0.00011 0.00011 0.00040 0.00039 0.00014 -0.00028 0.00020 -0.00022 -0.00017 -0.00025 -0.00008 -0.00015 -0.00007 0.00035 -0.00008 0.00034 0.00010 0.00017 0.00010 0.00017 -0.00088 -0.00036 -0.00047 0.00014 0.00091 0.00001 0.00003 0.00020 -0.00020 0.00013 -0.00007 0.00011 0.00010 0.00019 -0.00015 0.00046 0.00023 -0.00006 0.00012 -0.00003 0.00013 0.00018 0.00007 0.00003 -0.00001 -0.00005 -0.00009 0.00013 0.00003 -0.00007 0.00005 0.00006 0.00006 0.00017 0.00007 0.00005 0.00005 0.00229 0.00211 0.00349 0.00026 -0.00076 0.00050 0.00036 0.00051 -0.00082 -0.00033 0.00023 -0.00011 0.00010 -0.00009 0.00023 0.00121 -0.00099 0.00013 0.00001 -0.00050 0.00009 -0.00038 0.00061 -0.00027 -0.00017 0.00024 -0.00012 -0.00060 0.00040 -0.00014 0.00008 0.00004 0.00024 0.00022 -0.00019 -0.00004 0.00008 -0.00023 0.00015 0.00012 0.00002 -0.00014 0.00001 0.00016 -0.00018 -0.00003 -0.00009 0.00012 0.00005 -0.00015 0.00010 0.00005 -0.00012 0.00007 0.00003 -0.00009 0.00006 -0.00009 0.00015 -0.00006 -0.00005 0.00002 0.00002 0.00218 0.00240 0.00201 -0.00738 -0.00717 -0.00755 -0.00038 -0.00046 -0.00079 -0.00025 -0.00034 -0.00066 -0.00146 -0.00155 -0.00187 -0.00103 -0.00061 -0.00046 -0.00048 -0.00005 0.00009 0.00000 0.00043 0.00057 -0.00159 -0.00057 -0.00154 -0.00053 -0.00121 -0.00020 0.00228 0.00303 0.00138 0.00214 0.00110 0.00186 0.00200 0.00205 0.00158 0.00216 0.00220 0.00174 0.00244 0.00248 0.00201 0.00079 0.00112 -0.00014 0.00019 -0.00086 -0.00143 0.00015 -0.00043 0.00113 0.00120 0.00043 0.00050 -0.00128 -0.00207 -0.00054 -0.00132 0.00012 0.00011 -0.00021 -0.00022 0.00005 -0.00002 -0.00003 -0.00010 -0.00014 -0.00024 0.00042 0.00033 0.00016 0.00020 0.00094 0.00098 -0.00011 -0.00062 -0.00010 -0.00061 -0.00043 -0.00054 -0.00036 -0.00047 0.00012 0.00063 0.00021 0.00072 0.00033 0.00044 0.00029 0.00040 2.78071 1.93627 1.93288 2.96235 2.97048 2.92279 2.93458 2.91503 2.09390 2.08896 2.10955 2.08903 2.68739 2.67962 2.68906 2.68113 2.08908 2.08711 2.08944 2.66423 2.07245 2.66489 2.07221 2.67510 2.06868 2.67537 2.06667 2.67468 2.07142 2.67458 2.07146 2.66713 2.07175 2.66782 2.07170 2.07085 2.07093 1.98959 1.99884 1.96529 1.90805 1.89941 1.94465 1.94324 1.85610 1.91261 2.01231 1.89498 1.87350 1.90116 1.89368 1.88441 1.94463 1.98493 1.87574 1.88117 1.90598 1.86894 2.07225 2.15540 2.05464 2.07935 2.14645 2.05563 1.95172 1.95374 1.91757 1.88579 1.86876 1.88295 2.11928 2.07920 2.08463 2.11838 2.08040 2.08427 2.11384 2.10347 2.06587 2.11251 2.09726 2.07341 2.09756 2.09040 2.09522 2.09785 2.09017 2.09515 2.10167 2.08729 2.09423 2.10240 2.08642 2.09436 2.07936 2.10172 2.10210 2.07957 2.10135 2.10226 -1.14516 0.98517 3.05064 2.83905 -1.31380 0.75167 -1.18441 2.96070 0.92772 0.94143 -1.19664 3.05357 3.05229 0.91422 -1.11876 -1.05674 3.03721 1.01261 3.12723 0.93800 -1.08660 1.04478 -1.14445 3.11414 1.20708 -1.88802 -2.97180 0.21628 -0.92333 2.26475 -2.90645 0.30038 1.29901 -1.77734 -0.80333 2.40350 1.07833 -1.04063 -3.13228 -3.07009 1.09414 -0.99751 -1.02282 3.14141 1.04976 -3.09468 0.06006 0.00312 -3.12532 3.09721 -0.04263 0.00167 -3.13817 -3.08380 0.07589 -0.00406 -3.12755 3.08617 -0.05969 0.00898 -3.13688 -0.00495 3.14116 3.12345 -0.01363 -0.00128 -3.13688 3.12217 -0.01344 -0.00465 3.13939 3.13523 -0.00392 -0.00865 3.13509 3.13715 -0.00229 0.00191 -3.13813 3.13898 -0.00107 0.00182 -3.13626 3.13741 -0.00067 0.00281 -3.14033 -3.14125 -0.00120 0.00307 3.14115 -3.14068 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000065 0.009831 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.554508e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 29 30 3 4 5 6 7 18 19 20 21 8 10 9 11 22 23 24 12 25 13 26 14 27 15 28 16 31 17 32 16 33 17 34 35 36 1.472 1.0248 1.0231 1.5675 1.5714 1.5467 1.5529 1.5425 1.1082 1.1054 1.1164 1.1054 1.422 1.4179 1.4231 1.4186 1.1054 1.1045 1.1056 1.4099 1.0966 1.4101 1.0965 1.4156 1.0947 1.4158 1.0937 1.4153 1.0961 1.4154 1.0961 1.4114 1.0963 1.4117 1.0963 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 29 3 3 3 4 4 5 2 2 2 7 7 18 1 1 1 2 2 20 2 2 8 2 2 9 3 3 3 22 22 23 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 30 30 4 5 6 5 6 6 7 18 19 18 19 19 2 20 21 20 21 21 8 10 10 9 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 31 31 17 32 32 16 33 33 17 34 34 14 35 35 15 36 36 113.8638 114.4038 112.4028 109.3086 108.872 111.3915 111.319 106.3178 109.6315 115.3155 108.561 107.3505 108.9229 108.5052 107.9558 111.3499 113.7848 107.4646 107.7821 109.2334 107.0771 118.7529 123.4602 117.7379 119.1474 122.9685 117.7854 111.86 111.9184 109.8767 108.043 107.07 107.8713 121.4131 119.14 119.4429 121.3694 119.2114 119.4112 121.1077 120.5187 118.3736 121.0372 120.155 118.8076 120.183 119.7761 120.0403 120.1953 119.7663 120.0375 120.4139 119.5996 119.9864 120.4573 119.548 119.9946 119.1436 120.4111 120.4451 119.1532 120.3971 120.4494 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 29 29 29 30 30 30 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 18 18 18 19 19 19 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 20 21 2 20 21 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 8 10 8 10 8 10 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 31 16 31 17 32 17 32 16 33 16 33 17 34 17 34 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 -65.7382 56.3087 174.6737 163.0885 -74.8646 43.5004 -67.8403 169.6621 53.1997 53.9545 -68.5432 174.9944 174.9671 52.4695 -63.9929 -60.4876 174.0541 58.0447 179.2047 53.7465 -62.2629 59.8616 -65.5966 178.394 69.2516 -108.1429 -170.1835 12.422 -52.8335 129.772 -166.6583 17.0366 74.3485 -101.9566 -46.0908 137.6041 61.6686 -59.741 -179.5571 -176.0272 62.5631 -57.2529 -58.7428 179.8475 60.0315 -177.3576 3.3771 0.1866 -179.0787 177.5061 -2.3604 0.0869 -179.7796 -176.7538 4.2796 -0.2575 -179.224 176.8979 -3.3014 0.5454 -179.6539 -0.2907 179.9686 178.9724 -0.7683 -0.076 -179.7289 178.8885 -0.7644 -0.2582 179.8876 179.6111 -0.2431 -0.5052 179.6158 179.6915 -0.1875 0.116 -179.7663 179.856 -0.0263 0.1288 -179.6633 179.7807 -0.0114 0.1539 -179.9638 -179.9924 -0.1101 0.1574 179.9494 -179.9641 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15940 0.83097 0.84302 0.80101 1.08481 0.99243 0.97920 0.40490 0.25512 0.18820 1.17431 0.81369 0.71974 0.58487 0.86619 0.86961 0.86665 -0.01332 -0.00553 -0.05887 1.17427 0.81416 0.72059 0.65175 0.89538 0.89426 0.87490 0.12037 0.14543 0.15839 1.17435 0.81413 0.72436 0.69821 0.85199 0.86370 0.90068 0.15070 0.17915 0.20150 1.17438 0.81378 0.74962 0.44603 0.88131 0.85462 0.85653 -0.05303 -0.01264 -0.06765 1.17438 0.81380 0.75350 0.40941 0.89285 0.87562 0.82345 -0.11345 -0.14155 0.06775 1.17419 0.81430 0.72195 0.70403 0.89857 0.90764 0.92245 0.17898 0.20806 0.21775 1.17434 0.81395 0.75231 0.52185 0.90683 0.86245 0.86483 0.13164 0.11227 0.23019 1.17434 0.81396 0.75141 0.52890 0.91996 0.88557 0.83040 0.14728 0.09652 0.24561 1.17433 0.81397 0.74893 0.55361 0.89223 0.87809 0.86924 0.06509 0.20047 0.21605 1.17435 0.81396 0.75340 0.54370 0.90217 0.90262 0.82645 0.04478 0.17200 0.22629 1.17438 0.81409 0.75371 0.52919 0.88892 0.87288 0.86303 0.02424 0.19332 0.14664 1.17437 0.81409 0.75370 0.51979 0.89959 0.89802 0.82816 -0.00362 0.18751 0.18283 1.17437 0.81407 0.75289 0.52794 0.89924 0.86067 0.86424 0.14850 0.07457 0.15112 1.17437 0.81408 0.75286 0.52672 0.91432 0.88563 0.82603 0.14978 0.04304 0.18870 1.17438 0.81413 0.75414 0.52939 0.90147 0.86745 0.85519 0.13855 0.13696 0.07920 1.17438 0.81413 0.75429 0.52543 0.91123 0.88992 0.82274 0.12358 0.09825 0.14058 0.51389 0.25508 0.51665 0.28212 0.51284 0.24766 0.51891 0.28792 0.51799 0.26735 0.51247 0.23851 0.51434 0.26528 0.51845 0.21700 0.51942 0.21898 0.52159 0.25002 0.52057 0.26275 0.51115 0.21698 0.51187 0.23161 0.52000 0.25088 0.52076 0.25352 0.52027 0.25374 0.52082 0.25595 0.52004 0.24939 0.52070 0.25154 1.0761 1.5030 -0.4931 1.9132 -101.3173 -91.6466 -98.0252 -0.9069 -3.5707 -2.4851 -4.3209 5.3497 -1.0288 -0.9069 -3.5707 -2.4851 0.3317 -3.8926 -8.9568 -7.4789 -34.7927 -0.0381 -0.2042 1.6964 -10.2844 -8.8365 -2989.1262 -1523.8528 -643.0180 -7.6622 -64.8464 -37.0505 -53.9690 58.4179 -39.9970 -750.6269 -624.4947 -346.8986 -5.4151 56.9881 -17.5564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:7,3,16,17,12,14,13,15,8,10,9,11,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:36NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.514015 0.000000 2.993958 1.567533 0.000000 1.471957 1.571433 2.560381 0.000000 3.877185 1.546666 2.533325 2.574651 0.000000 2.918721 1.552899 2.577665 2.500432 2.533287 0.000000 3.774074 2.627565 1.542459 3.182446 3.020440 3.981844 0.000000 5.055364 2.555465 3.152682 3.891704 1.422049 3.011028 3.703713 0.000000 3.735453 2.566963 3.891638 3.167118 2.967215 1.423068 5.164466 3.319720 0.000000 4.391045 2.611678 3.568175 2.927207 1.417894 3.725003 3.560560 2.430956 3.892992 0.000000 3.339875 2.611759 2.935170 3.476678 3.767003 1.418551 4.476007 4.010184 2.432999 5.045876 0.000000 6.321208 3.867951 4.424222 5.040055 2.469789 4.356361 4.661360 1.409863 4.411916 2.817281 5.377583 0.000000 4.683501 3.877861 5.040488 4.413459 4.329691 2.470359 6.424858 4.450282 1.410102 5.262515 2.818843 5.443767 0.000000 5.805707 3.907808 4.734290 4.339494 2.467446 4.879714 4.553323 2.811502 4.858115 1.415587 6.192603 2.437330 6.126030 0.000000 4.378934 3.909813 4.345512 4.645199 4.914572 2.467321 5.887676 4.986478 2.812292 6.168056 1.415771 6.252148 2.437760 7.233479 0.000000 6.645386 4.407654 5.091625 5.228876 2.862631 5.144324 5.033165 2.448926 5.084578 2.453290 6.340137 1.415310 6.213623 1.411351 7.278701 0.000000 4.963768 4.413825 5.231796 5.036140 5.151108 2.862753 6.738239 5.179514 2.449328 6.267533 2.454251 6.289896 1.415360 7.214454 1.411661 7.233125 0.000000 3.932171 2.188841 1.108152 3.510173 2.824844 2.743568 2.171590 2.911301 4.032501 4.054536 2.842360 4.154085 5.037390 5.027775 4.144886 5.076958 5.090794 0.000000 2.538945 2.170808 1.105360 2.697918 3.475521 2.816945 2.164090 4.164955 4.207086 4.459536 2.771795 5.485647 5.201171 5.717760 4.128076 6.156523 5.177610 1.790268 0.000000 2.176779 2.187962 3.514973 1.116363 2.741992 2.749241 4.139724 4.047328 2.875066 2.812618 3.920077 5.049174 4.081229 4.124224 4.879342 5.088166 4.953743 4.346061 3.745888 0.000000 2.089316 2.199041 2.768580 1.105412 2.829299 3.470743 2.804977 4.212308 4.169724 2.789661 4.420935 5.205387 5.471182 4.139709 5.669973 5.184337 6.119593 3.817026 2.992478 1.786890 0.000000 3.417165 2.927046 2.206963 2.896082 3.414681 4.372636 1.105369 4.393802 5.473895 3.623540 4.960738 5.315247 6.772240 4.702231 6.367984 5.454223 7.162441 3.106246 2.519450 3.850383 2.209031 0.000000 4.531486 2.912949 2.207019 3.629677 2.701267 4.311883 1.104483 3.198025 5.318106 3.045057 5.003944 3.888964 6.631216 3.768430 6.383958 4.145346 7.095790 2.552265 3.100387 4.394430 3.195283 1.788295 0.000000 4.493382 3.568841 2.182021 4.152537 4.027190 4.757155 1.105619 4.500931 6.036554 4.622356 4.985832 5.408916 7.214567 5.516264 6.362599 5.869653 7.361914 2.487742 2.498048 5.168715 3.783771 1.778121 1.786550 0.000000 5.171705 2.730067 3.074711 4.248912 2.177969 2.758762 3.923974 1.096625 3.218713 3.426284 3.421492 2.170317 4.135831 3.908017 4.293172 3.438502 4.606266 2.508220 3.969864 4.521879 4.727821 4.758287 3.616242 4.554107 0.000000 4.042615 2.745075 4.246834 3.149559 2.668621 2.179586 5.284586 3.141759 1.096531 3.248198 3.428519 4.003464 2.170112 4.085194 3.908694 4.416955 3.438524 4.495965 4.725794 2.566775 4.005525 5.499631 5.269161 6.264307 3.383167 0.000000 3.972644 2.848189 3.815058 2.544783 2.187520 4.052079 3.683906 3.434257 4.240976 1.094702 5.360224 3.911616 5.613326 2.162198 6.505258 3.431887 6.620424 4.540839 4.523827 2.345333 2.162556 3.413131 3.368344 4.768188 4.346676 3.586031 0.000000 3.367846 2.836311 2.551040 3.693915 4.109919 2.183379 4.033340 4.369883 3.432844 5.396924 1.093685 5.757699 3.912311 6.576535 2.166291 6.737011 3.434861 2.399221 2.130048 4.393208 4.470755 4.567050 4.712681 4.333167 3.744590 4.344643 5.674231 0.000000 1.024821 2.817481 3.435000 2.106531 4.230760 2.639195 4.498454 5.260657 3.315395 4.908870 2.829187 6.574935 4.010945 6.299152 3.623165 7.026605 4.150456 4.183752 2.915956 2.514029 2.979783 4.308351 5.237353 5.180643 5.228545 3.816926 4.609422 3.031788 0.000000 1.023081 3.421149 3.816973 2.111338 4.661914 3.918771 4.322292 5.928075 4.616653 4.945049 4.324026 7.130952 5.521151 6.338841 5.284135 7.314392 5.821726 4.821729 3.306872 2.629274 2.347675 3.728419 5.100535 4.989387 6.128909 4.816725 4.327518 4.302026 1.701802 0.000000 7.225432 4.728550 5.143514 6.015429 3.457242 5.017070 5.430679 2.173510 5.035727 3.913372 5.868675 1.096132 5.880977 3.433512 6.607025 2.181253 6.621046 4.667818 6.185631 6.048079 6.233782 6.195428 4.654530 6.046415 2.493302 4.732735 5.007747 6.235929 7.406928 8.082501 0.000000 5.512089 4.740013 6.014333 5.155941 4.972590 3.457956 7.331231 5.046179 2.173626 5.722293 3.914943 5.839577 1.096141 6.431790 3.433913 6.492505 2.181275 6.028618 6.231995 4.624437 6.179345 7.637297 7.451468 8.175203 4.841063 2.492809 6.063729 5.008446 4.848371 6.270407 6.231531 0.000000 6.407769 4.786295 5.613161 4.946758 3.454129 5.812776 5.263381 3.907758 5.721827 2.176884 7.158847 3.433936 6.976262 1.096294 8.200313 2.177244 8.130390 6.006459 6.548726 4.632227 4.593806 5.236657 4.472823 6.215326 5.004275 4.856640 2.477332 7.542108 6.966529 6.804653 4.344417 7.197421 0.000000 5.044337 4.786156 4.954148 5.505612 5.862123 3.453892 6.477223 5.873024 3.908517 7.154772 2.176465 7.139126 3.434332 8.230428 1.096262 8.232655 2.177584 4.662807 4.581271 5.841016 6.489685 6.989269 7.056100 6.798118 5.080613 5.004918 7.484963 2.483415 4.267692 5.893116 7.417139 4.344786 9.214799 0.000000 7.723170 5.503320 6.142866 6.293281 3.958451 6.202714 5.990271 3.443558 6.058943 3.448081 7.381759 2.184969 7.109291 2.181762 8.267377 1.095821 8.155946 6.077185 7.220181 6.103608 6.199905 6.404457 5.031324 6.766234 4.344393 5.346201 4.334717 7.786926 8.108979 8.366344 2.518753 7.290371 2.514544 9.214308 0.000000 5.930577 5.509556 6.295995 6.085410 6.210067 3.958608 7.813312 6.159810 3.443870 7.303623 3.448942 7.193842 2.184898 8.196616 2.182122 8.156516 1.095863 6.105644 6.194526 5.949560 7.178368 8.243902 8.175162 8.403002 5.544310 4.344172 7.659540 4.338768 5.051384 6.734924 7.435211 2.518549 9.099703 2.515066 9.031209 0.000000 0.6728405 0.3707270 0.2991918 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9237 LenP2D= 30829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.83D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -674.577124018470 -674.687122170696 -0.109998152226 -674.888891628470 -0.201769457774 -674.890904969664 -0.002013341194 -674.895789719088 -0.004884749424 -674.896423302068 -0.000633582981 -674.896445242977 -0.000021940909 -674.896449831041 -0.000004588064 -674.896912184930 -0.000462353889 -674.896913420683 -0.000001235753 -674.896913218767 0.000000201917 -674.896913501234 -0.000000282467 -674.896913510740 -0.000000009506 -674.896913511106 -0.000000000366 -674.896913511326 -0.000000000220 -674.896913511313 0.000000000012 -674.896913511 16 6.719267750047e+02 -3.942459467811e+03 1.408052550266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23359810e-01 5.91344985e-01 -1.93988857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009602206 -0.008609123 -0.002372188 -0.000490051 -0.001559699 -0.003709766 -0.007838340 0.002069703 0.004683403 -0.003766399 0.001754220 -0.002446527 -0.008314631 0.005248123 -0.001394040 0.006398439 0.004558472 0.003158728 0.004995112 0.000933644 0.003323398 -0.002896098 -0.000365127 0.004986057 0.002880794 -0.001384248 -0.004184552 0.001527522 0.004037221 -0.005296848 -0.001188769 0.006123476 0.003541631 0.000613707 -0.006765696 0.007209935 -0.000225159 -0.007485365 -0.005977616 0.007217833 0.001663644 -0.006937505 -0.007131572 0.003101296 0.005017167 0.008293769 -0.006003239 -0.000351601 -0.007978708 -0.005664315 0.000471357 -0.000005595 0.000096189 -0.001754985 0.003282783 0.000253431 -0.000314074 0.000764112 0.002861944 0.004483669 -0.001581287 0.002221778 0.000169762 -0.000325579 0.005665773 -0.005486533 0.003038995 -0.002096451 -0.000556957 -0.000320023 0.003505997 0.004971531 -0.002962428 -0.000778173 0.001917491 0.003699284 -0.001081328 -0.001424426 0.000338358 0.000869597 -0.002520265 -0.000973749 -0.000063456 0.001689740 -0.007398042 0.002396934 -0.011833617 0.001377355 0.007801398 0.011293613 0.000402587 -0.003729154 0.003302289 -0.000146010 -0.004732645 -0.002985508 0.003900913 0.000799648 -0.003474436 -0.004540501 0.001450884 0.002867950 0.004814584 -0.003378863 -0.000297067 -0.005065413 -0.003716491 0.000230791 0.011833617 0.004335616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -674.908541087103 -674.908696632746 -0.000155545643 -674.908696526473 0.000000106273 -674.908697731493 -0.000001205020 -674.909102185785 -0.000404454292 -674.909103529569 -0.000001343785 -674.909103086644 0.000000442925 -674.909103716334 -0.000000629690 -674.909103721355 -0.000000005021 -674.909103722881 -0.000000001526 -674.909103723131 -0.000000000251 -674.909103723114 0.000000000017 -674.909103723 12 6.712141322291e+02 -3.916824145808e+03 1.395630396997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.968608 -9.918559 -9.916814 -9.909456 -9.909111 -9.902455 -9.902078 -9.901792 -9.901655 -9.900818 -9.900518 -9.898922 -9.898354 -9.897560 -9.896123 -9.880844 -9.870702 -0.803526 -0.775557 -0.766926 -0.723445 -0.671470 -0.670050 -0.666582 -0.661339 -0.621900 -0.574517 -0.549213 -0.535737 -0.532121 -0.525128 -0.486733 -0.465553 -0.450620 -0.436810 -0.411536 -0.408645 -0.398344 -0.393349 -0.389678 -0.382407 -0.374908 -0.367446 -0.363678 -0.347695 -0.338450 -0.329405 -0.318746 -0.315338 -0.310289 -0.304163 -0.298917 -0.294461 -0.279635 -0.269444 -0.268018 -0.223827 -0.221299 -0.220388 -0.206494 -0.173064 -0.037291 -0.036402 -0.032301 -0.026169 0.068033 0.085643 0.093425 0.096153 0.097778 0.110088 0.114573 0.125888 0.128717 0.135667 0.136450 0.141897 0.142859 0.150215 0.151329 0.158965 0.162286 0.172833 0.173477 0.183911 0.192788 0.196792 0.202314 0.211498 0.213374 0.220414 0.221612 0.228866 0.234965 0.253819 0.256255 0.264407 0.271861 0.280138 0.285920 0.287190 0.297958 0.300660 0.306635 0.325625 0.332338 0.334652 0.344996 0.350983 0.357316 0.363584 0.371409 0.374049 0.376300 0.383015 0.396174 0.399118 0.407347 0.408867 0.414755 0.422778 0.427580 0.431786 0.434396 0.436724 0.444582 0.457165 0.472424 0.481473 0.484757 0.492940 0.500992 0.508295 0.519261 0.535040 0.549938 0.569839 0.587168 0.594815 0.598343 0.610708 0.625281 0.633078 0.636671 0.645094 0.649958 0.659421 0.669302 0.689708 0.703950 0.719510 0.736441 0.785948 0.804393 0.843860 0.883979 0.914278 0.917553 0.927989 0.935187 0.953634 0.957345 0.964252 0.973191 0.984427 1.013003 1.031437 1.042677 1.050835 1.056336 1.093295 1.105583 1.112215 1.116481 1.144098 1.154688 1.172657 1.186610 1.188347 1.202798 1.211689 1.249997 1.312948 1.328940 1.336501 1.404676 1.425750 1.476317 1.517873 1.536061 1.541131 22.311308 22.399710 22.555281 22.561538 22.569769 22.584246 22.604705 22.616783 22.663480 22.668865 22.690790 22.701726 22.714080 22.778417 22.791688 22.792540 31.502984 22.049273 15.958559 15.957754 15.954779 15.954705 15.955416 15.955581 15.956200 15.955502 15.955545 15.956170 15.954338 15.954291 15.954242 15.954198 15.957281 15.956932 1.624893 1.571680 1.492388 1.497481 1.544272 1.581665 1.590281 1.571886 1.547205 1.392779 1.393729 1.492228 1.494191 1.488098 1.311227 0.979335 1.085873 1.213903 1.226457 1.226103 1.351174 1.214298 1.318925 1.178724 1.244423 1.185441 1.218584 1.241329 1.196238 1.200688 1.069699 1.145488 1.135166 1.275120 1.312346 1.286534 1.332396 1.317754 1.398619 1.143719 1.164416 1.143426 1.245888 1.620232 1.350000 1.409438 1.411759 1.440328 1.161051 1.223901 1.427690 1.386792 1.478911 1.128121 1.149407 1.214317 1.238803 1.176365 1.140627 1.180565 1.174139 1.177766 1.258201 1.310894 1.241073 1.201412 1.250873 1.220969 1.267032 1.158064 1.432978 1.228322 1.289609 1.291454 1.158761 1.439850 1.099410 1.261780 1.277624 1.334406 1.277479 1.301363 1.620261 1.274700 1.700666 1.270685 1.382861 1.574325 1.555967 1.501278 1.419578 1.819529 1.473994 1.646291 1.591787 1.837061 1.655354 1.630367 1.797489 1.710035 1.996055 1.978428 1.964239 1.881263 1.792641 1.832744 1.903832 1.933739 2.291680 2.157655 2.103798 1.944786 1.922241 2.102249 2.311753 1.993080 2.166715 1.971416 2.031526 2.010788 2.136027 1.857190 1.876520 2.488805 2.537342 2.956917 1.985529 2.775150 1.921983 2.149444 1.891683 1.942993 2.147394 2.945748 2.623409 2.382074 2.514752 2.619156 2.775984 2.885611 2.921369 3.012773 2.988132 2.904909 2.898133 2.903039 2.861766 2.902941 2.890606 3.030587 3.021408 3.006520 3.060009 2.891852 2.696101 2.625493 2.638717 2.786194 2.725628 2.558555 2.608831 2.658298 2.639062 2.729001 2.726184 2.758730 2.706417 2.844906 3.046757 2.809988 3.274981 3.230226 3.002986 3.087932 57.407857 57.406172 57.411007 57.406872 57.406321 57.408027 57.403676 57.394578 57.390449 57.396576 57.397697 57.399798 57.398030 57.402645 57.377354 57.385216 80.071849 6.712141322291D+02 PT5929.200S Sun Mar 4 08:48:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.539068 0.182643 -0.449504 -0.558757 0.357056 0.444250 -0.747917 -0.370665 -0.393952 -0.412001 -0.359727 -0.260383 -0.254455 -0.267605 -0.275525 -0.250861 -0.254522 0.231033 0.201230 0.239503 0.193171 0.214660 0.249025 0.220381 0.264550 0.261597 0.228396 0.216677 0.271862 0.256527 0.229126 0.225716 0.225987 0.223230 0.230565 0.227760 0.00000 -9.90245 -9.90208 -9.90179 -9.90165 -9.90082 -9.90052 -9.89892 -9.89835 -9.89756 -9.89612 -9.88084 -9.87070 -0.80353 -0.77556 -0.76693 -0.72344 -0.67147 -0.67005 -0.66658 -0.66134 -0.62190 -0.57452 -0.54921 -0.53574 -0.53212 -0.52513 -0.48673 -0.46555 -0.45062 -0.43681 -0.41154 -0.40864 -0.39834 -0.39335 -0.38968 -0.38241 -0.37491 -0.36745 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0.000045892 0.000019883 -0.000053331 -0.000030421 0.000030233 -0.000082730 -0.000059991 0.000005827 0.000059431 -0.000062346 0.000008161 0.000045356 -0.000036097 -0.000134467 0.000108762 -0.000011902 0.000039332 0.000018429 0.000036375 -0.000057468 0.000063252 -0.000085694 0.000000114 0.000030646 -0.000030815 -0.000018001 0.000020909 0.000046591 -0.000060106 -0.000015768 0.000018424 0.000059068 -0.000000238 0.000012854 0.000001332 -0.000045307 -0.000025559 -0.000004751 -0.000085296 0.000035559 -0.000020899 -0.000068632 0.000145830 0.000122175 0.000089262 0.000025827 -0.000016250 -0.000012499 0.000013991 0.000017291 -0.000022113 -0.000011608 0.000003216 0.000004957 -0.000033471 -0.000018624 0.000024110 0.000023265 0.000042346 0.000016029 0.000006836 -0.000029446 0.000002685 -0.000010041 206.1778999999999 AuxInfo=1/0/N:7,3,16,17,12,14,13,15,8,10,9,11,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:36NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266173 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:7,3,16,17,12,14,13,15,8,10,9,11,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:36NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14273.inp" -scrdir="/scratch/" chk=000266173-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000090 0.084757 0.028914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.0705160945 208 484 208 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:7,3,16,17,12,14,13,15,8,10,9,11,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:36NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.514015 0.000000 2.993958 1.567532 0.000000 1.471957 1.571434 2.560381 0.000000 3.877185 1.546666 2.533325 2.574651 0.000000 2.918720 1.552899 2.577665 2.500431 2.533286 0.000000 3.774074 2.627564 1.542458 3.182446 3.020441 3.981844 0.000000 5.055364 2.555465 3.152682 3.891704 1.422049 3.011029 3.703713 0.000000 3.735453 2.566964 3.891638 3.167119 2.967215 1.423068 5.164467 3.319721 0.000000 4.391045 2.611678 3.568174 2.927207 1.417894 3.725002 3.560560 2.430956 3.892992 0.000000 3.339875 2.611759 2.935170 3.476678 3.767002 1.418551 4.476007 4.010184 2.432999 5.045875 0.000000 6.321208 3.867950 4.424222 5.040055 2.469789 4.356361 4.661361 1.409863 4.411916 2.817281 5.377583 0.000000 4.683501 3.877862 5.040488 4.413460 4.329690 2.470359 6.424858 4.450282 1.410102 5.262515 2.818843 5.443767 0.000000 5.805707 3.907807 4.734289 4.339494 2.467447 4.879715 4.553323 2.811502 4.858115 1.415587 6.192603 2.437330 6.126030 0.000000 4.378934 3.909814 4.345512 4.645199 4.914571 2.467321 5.887676 4.986478 2.812292 6.168056 1.415771 6.252148 2.437760 7.233479 0.000000 6.645386 4.407653 5.091625 5.228876 2.862631 5.144324 5.033165 2.448926 5.084578 2.453290 6.340137 1.415310 6.213624 1.411350 7.278701 0.000000 4.963768 4.413825 5.231796 5.036140 5.151107 2.862753 6.738239 5.179514 2.449327 6.267533 2.454251 6.289895 1.415359 7.214454 1.411661 7.233124 0.000000 3.932171 2.188841 1.108152 3.510173 2.824843 2.743568 2.171590 2.911301 4.032501 4.054535 2.842360 4.154085 5.037390 5.027774 4.144886 5.076957 5.090794 0.000000 2.538945 2.170808 1.105360 2.697917 3.475521 2.816944 2.164090 4.164955 4.207086 4.459536 2.771794 5.485647 5.201170 5.717761 4.128076 6.156523 5.177609 1.790268 0.000000 2.176779 2.187963 3.514973 1.116364 2.741992 2.749241 4.139724 4.047329 2.875066 2.812618 3.920077 5.049174 4.081230 4.124224 4.879343 5.088166 4.953743 4.346061 3.745888 0.000000 2.089316 2.199042 2.768580 1.105411 2.829299 3.470743 2.804977 4.212308 4.169724 2.789661 4.420936 5.205388 5.471182 4.139710 5.669973 5.184337 6.119593 3.817026 2.992478 1.786890 0.000000 3.417165 2.927046 2.206963 2.896082 3.414682 4.372636 1.105369 4.393802 5.473896 3.623541 4.960738 5.315247 6.772241 4.702231 6.367984 5.454224 7.162441 3.106245 2.519450 3.850383 2.209032 0.000000 4.531486 2.912949 2.207019 3.629676 2.701267 4.311883 1.104483 3.198024 5.318107 3.045057 5.003943 3.888964 6.631216 3.768429 6.383958 4.145346 7.095790 2.552265 3.100388 4.394430 3.195283 1.788295 0.000000 4.493382 3.568842 2.182022 4.152537 4.027191 4.757155 1.105619 4.500932 6.036555 4.622357 4.985833 5.408916 7.214567 5.516264 6.362600 5.869653 7.361914 2.487742 2.498049 5.168716 3.783772 1.778121 1.786551 0.000000 5.171705 2.730066 3.074710 4.248912 2.177968 2.758763 3.923975 1.096624 3.218714 3.426284 3.421492 2.170317 4.135831 3.908016 4.293172 3.438501 4.606266 2.508220 3.969863 4.521880 4.727821 4.758287 3.616242 4.554107 0.000000 4.042615 2.745076 4.246834 3.149559 2.668621 2.179586 5.284586 3.141760 1.096531 3.248198 3.428519 4.003464 2.170112 4.085195 3.908694 4.416955 3.438524 4.495965 4.725794 2.566775 4.005525 5.499632 5.269162 6.264308 3.383167 0.000000 3.972644 2.848188 3.815058 2.544783 2.187520 4.052078 3.683906 3.434257 4.240976 1.094703 5.360224 3.911616 5.613326 2.162199 6.505258 3.431887 6.620424 4.540839 4.523827 2.345332 2.162556 3.413132 3.368344 4.768189 4.346676 3.586031 0.000000 3.367846 2.836311 2.551040 3.693915 4.109920 2.183380 4.033340 4.369883 3.432844 5.396924 1.093686 5.757699 3.912311 6.576535 2.166291 6.737011 3.434861 2.399221 2.130047 4.393208 4.470756 4.567050 4.712681 4.333168 3.744591 4.344644 5.674231 0.000000 1.024821 2.817483 3.435000 2.106532 4.230760 2.639195 4.498454 5.260657 3.315396 4.908871 2.829188 6.574936 4.010946 6.299153 3.623166 7.026605 4.150456 4.183753 2.915956 2.514030 2.979783 4.308352 5.237353 5.180644 5.228545 3.816927 4.609422 3.031789 0.000000 1.023081 3.421150 3.816973 2.111337 4.661914 3.918770 4.322292 5.928075 4.616653 4.945048 4.324026 7.130952 5.521151 6.338841 5.284135 7.314392 5.821726 4.821730 3.306872 2.629273 2.347675 3.728419 5.100535 4.989388 6.128909 4.816725 4.327517 4.302027 1.701802 0.000000 7.225432 4.728550 5.143514 6.015430 3.457242 5.017070 5.430680 2.173510 5.035728 3.913372 5.868675 1.096132 5.880977 3.433513 6.607025 2.181254 6.621045 4.667818 6.185631 6.048080 6.233783 6.195429 4.654530 6.046415 2.493302 4.732735 5.007747 6.235929 7.406928 8.082501 0.000000 5.512089 4.740014 6.014332 5.155941 4.972590 3.457955 7.331231 5.046179 2.173626 5.722294 3.914943 5.839577 1.096141 6.431791 3.433913 6.492506 2.181274 6.028618 6.231995 4.624437 6.179345 7.637297 7.451468 8.175203 4.841062 2.492809 6.063729 5.008446 4.848371 6.270407 6.231531 0.000000 6.407769 4.786294 5.613161 4.946758 3.454129 5.812776 5.263381 3.907758 5.721827 2.176884 7.158846 3.433935 6.976261 1.096294 8.200312 2.177243 8.130389 6.006458 6.548726 4.632227 4.593806 5.236657 4.472822 6.215326 5.004274 4.856640 2.477332 7.542108 6.966529 6.804653 4.344417 7.197421 0.000000 5.044337 4.786156 4.954149 5.505612 5.862123 3.453892 6.477223 5.873025 3.908516 7.154772 2.176465 7.139126 3.434332 8.230428 1.096262 8.232655 2.177584 4.662808 4.581270 5.841016 6.489685 6.989269 7.056099 6.798119 5.080613 5.004918 7.484963 2.483415 4.267692 5.893116 7.417139 4.344785 9.214799 0.000000 7.723169 5.503319 6.142865 6.293280 3.958451 6.202714 5.990270 3.443558 6.058943 3.448081 7.381758 2.184968 7.109291 2.181762 8.267377 1.095821 8.155945 6.077184 7.220181 6.103607 6.199905 6.404457 5.031323 6.766234 4.344392 5.346200 4.334717 7.786926 8.108979 8.366344 2.518753 7.290371 2.514543 9.214307 0.000000 5.930576 5.509556 6.295995 6.085410 6.210066 3.958608 7.813311 6.159810 3.443869 7.303623 3.448941 7.193842 2.184897 8.196616 2.182121 8.156516 1.095862 6.105643 6.194525 5.949560 7.178368 8.243902 8.175161 8.403002 5.544310 4.344172 7.659539 4.338768 5.051384 6.734924 7.435210 2.518548 9.099702 2.515066 9.031208 0.000000 C16H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:7,3,16,17,12,14,13,15,8,10,9,11,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:36NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6728405 0.3707270 0.2991918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9237 LenP2D= 30829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.83D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -674.608099036389 -674.711093102514 -0.102994066125 -674.902472508569 -0.191379406055 -674.905214391217 -0.002741882648 -674.908576081279 -0.003361690062 -674.908762725562 -0.000186644283 -674.908789531118 -0.000026805556 -674.908792097309 -0.000002566191 -674.909091804191 -0.000299706882 -674.909092701747 -0.000000897556 -674.909092345087 0.000000356660 -674.909092881228 -0.000000536141 -674.909092892251 -0.000000011023 -674.909092892805 -0.000000000554 -674.909092893048 -0.000000000243 -674.909092893051 -0.000000000003 -674.909092893 16 6.712142152638e+02 -3.916824149154e+03 1.395630324903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812792. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 3.33D+02 9.00D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 5.43D+01 1.25D+00. 108 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 2.03D-01 4.19D-02. 108 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 4.36D-05 6.29D-04. 58 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 1.45D-08 9.23D-06. 4 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 1.03D-12 8.05D-08. 3 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 8.49D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.841 -1.930 164.908 -18.191 -0.008 139.831 357.042 -9.172 296.415 -60.664 -1.004 275.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2695.100S Sun Mar 4 09:00:10 2018 -13.96860 -9.91856 -9.91681 -9.90946 -9.90911 -9.90245 -9.90208 -9.90179 -9.90166 -9.90082 -9.90052 -9.89893 -9.89835 -9.89756 -9.89613 -9.88085 -9.87070 -0.80352 -0.77555 -0.76692 -0.72344 -0.67147 -0.67005 -0.66658 -0.66134 -0.62190 -0.57452 -0.54921 -0.53574 -0.53212 -0.52513 -0.48673 -0.46555 -0.45062 -0.43681 -0.41154 -0.40864 -0.39834 -0.39335 -0.38968 -0.38241 -0.37491 -0.36745 -0.36368 -0.34770 -0.33845 -0.32941 -0.31875 -0.31534 -0.31029 -0.30417 -0.29892 -0.29446 -0.27964 -0.26944 -0.26802 -0.22383 -0.22130 -0.22039 -0.20650 -0.17306 -0.03729 -0.03640 -0.03230 -0.02617 0.06803 0.08565 0.09343 0.09615 0.09778 0.11009 0.11457 0.12589 0.12872 0.13567 0.13645 0.14190 0.14286 0.15022 0.15133 0.15897 0.16228 0.17283 0.17349 0.18391 0.19279 0.19678 0.20232 0.21150 0.21337 0.22041 0.22161 0.22886 0.23496 0.25382 0.25626 0.26439 0.27186 0.28013 0.28592 0.28718 0.29796 0.30064 0.30663 0.32563 0.33234 0.33465 0.34499 0.35097 0.35732 0.36358 0.37141 0.37404 0.37630 0.38300 0.39617 0.39912 0.40734 0.40887 0.41475 0.42278 0.42758 0.43178 0.43440 0.43673 0.44458 0.45716 0.47242 0.48147 0.48476 0.49293 0.50100 0.50829 0.51926 0.53505 0.54993 0.56982 0.58716 0.59484 0.59834 0.61072 0.62529 0.63308 0.63666 0.64511 0.64997 0.65942 0.66929 0.68973 0.70395 0.71951 0.73645 0.78595 0.80440 0.84385 0.88397 0.91427 0.91755 0.92799 0.93519 0.95363 0.95734 0.96424 0.97319 0.98443 1.01301 1.03144 1.04268 1.05083 1.05633 1.09329 1.10558 1.11222 1.11648 1.14410 1.15469 1.17266 1.18661 1.18834 1.20279 1.21168 1.24999 1.31295 1.32894 1.33651 1.40467 1.42575 1.47631 1.51788 1.53606 1.54114 22.31131 22.39971 22.55528 22.56154 22.56977 22.58424 22.60471 22.61679 22.66348 22.66887 22.69079 22.70172 22.71408 22.77842 22.79169 22.79254 31.50299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.588672 0.154220 -0.401493 -0.497328 0.385782 0.378135 -0.740272 -0.367758 -0.378136 -0.429183 -0.422951 -0.248862 -0.246955 -0.248631 -0.250762 -0.248891 -0.248919 0.201862 0.230688 0.205863 0.206582 0.210475 0.235662 0.213010 0.246867 0.252806 0.239969 0.253197 0.285622 0.273696 0.223455 0.223938 0.221213 0.222992 0.226060 0.226718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C C C C C C C C C C -0.029354 0.154220 0.031057 -0.084882 0.385782 0.378135 -0.081125 -0.120891 -0.125330 -0.189214 -0.169754 -0.025406 -0.023017 -0.027418 -0.027770 -0.022831 -0.022200 0.00000 -1.43083880e-01 5.71167111e-02 -4.35081059e-01 2.08840806e+02 -1.93004604e+00 1.64907855e+02 -1.81905742e+01 -8.16483781e-03 1.39831274e+02 -7.4230 -0.0008 -0.0006 -0.0004 12.1934 17.4101 33.4527 52.1445 70.1185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8092 52.0176 70.0448 74.3586 99.9885 135.8368 164.0282 193.6778 231.3114 241.9435 250.0316 282.5770 296.6433 316.5947 345.9870 370.1023 401.2429 404.2713 411.8984 494.1299 534.6922 583.2864 615.4838 618.1413 620.4034 640.4489 690.3722 705.3793 706.9373 765.0317 769.6680 779.3123 849.0627 851.9728 855.4889 894.3035 918.8450 922.3167 947.1689 975.9884 977.7248 989.9688 990.5949 993.0105 993.9858 1000.4294 1029.9167 1031.2959 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